GENERAL INFO
| Title: | Chlorantraniliprole_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348138 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.858281 |
| Cl2 | C19 | 1.730547 |
| Cl3 | C24 | 1.722090 |
| O4 | C15 | 1.217903 |
| O5 | C21 | 1.225671 |
| N6 | C11 | 1.411917 |
| N6 | H29 | 1.011201 |
| N6 | C15 | 1.347858 |
| N7 | C14 | 1.355932 |
| N7 | N8 | 1.329254 |
| N7 | C22 | 1.416651 |
| N8 | C23 | 1.310412 |
| N9 | C21 | 1.335045 |
| N9 | C28 | 1.442775 |
| N9 | H36 | 1.007834 |
| N10 | C22 | 1.312805 |
| N10 | C26 | 1.325340 |
| C11 | C12 | 1.396184 |
| C11 | C13 | 1.396964 |
| C12 | C16 | 1.392400 |
| C12 | C18 | 1.496505 |
| C13 | C21 | 1.498654 |
| C13 | C17 | 1.387261 |
| C14 | C15 | 1.478810 |
| C14 | C20 | 1.373614 |
| C16 | C19 | 1.382016 |
| C16 | H30 | 1.082575 |
| C17 | H31 | 1.082182 |
| C17 | C19 | 1.384120 |
| C18 | H32 | 1.089148 |
| C18 | H34 | 1.091454 |
| C18 | H33 | 1.089902 |
| C20 | C23 | 1.401941 |
| C20 | H35 | 1.077696 |
| C22 | C24 | 1.391240 |
| C24 | C25 | 1.383802 |
| C25 | H37 | 1.081652 |
| C25 | C27 | 1.384201 |
| C26 | C27 | 1.384991 |
| C26 | H38 | 1.082814 |
| C27 | H39 | 1.080948 |
| C28 | H42 | 1.092345 |
| C28 | H41 | 1.088202 |
| C28 | H40 | 1.089344 |
Solvation input
| CPCM Dielectric | -0.04417919Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33407695 | Eh |
| Nuclear Repulsion | 3424.52729190 | Eh |
| Electronic Energy | -8037.86136884 | Eh |
| One Electron Energy | -13193.76138369 | Eh |
| Two Electron Energy | 5155.90001485 | Eh |
| Potential Energy | -9217.12294434 | Eh |
| Kinetic Energy | 4603.78886739 | Eh |
| Virial Ratio | 2.00207334 | |
| Dispersion correction | -0.025454011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.52478 | -53.44616 | 2.07863 |
| y | 25.08637 | -23.17315 | 1.91322 |
| z | 2.31564 | -1.70144 | 0.61419 |
| μ [Debye] | 7.34854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33407695 | Eh |
| Final Single Point Energy | -4613.35953096 | |
| CPCM Dielectric | -0.04417919 | Eh |
| Nuclear Repulsion | 3424.5272919 | Eh |
| Dispersion correction | -0.025454011 | Eh |
Report data
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